N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase ID: 541412
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1c(noc1C1CCC1)CN(C(=O)C(N1Cc2c(CC1)cccc2)C)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C20H26N4O2/c1-14(24-11-10-15-6-3-4-7-17(15)12-24)20(25)23(2)13-18-21-19(26-22-18)16-8-5-9-16/h3-4,6-7,14,16H,5,8-13H2,1-2H3
• InChIKey: ZCKMETHIPSMQSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC Traditional name: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide
• Synonyms: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4066565
• LogD (pH = 7.4): 2.844676
• Log P: 3.025104
• Molar Refractivity: 101.2847 cm^3
• Polarizability: 38.249687 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.67
• LOG S: -4.07
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5